3-ethyl-4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 718737
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H38N4O2/c1-4-24-20(3)25(28-27-24)26(31)30(18-23-10-7-15-32-23)16-21-11-13-29(14-12-21)17-22-9-6-5-8-19(22)2/h5-6,8-9,21,23H,4,7,10-18H2,1-3H3,(H,27,28)
• InChIKey: MVGKXOQXJCHCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.702467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.692079
• LogD (pH = 7.4): 2.1764312
• Log P: 3.984641
• 摩尔折射率: 130.9319 cm^3
• 极化性: 49.560566 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.98
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7